Authors:

Yoshihide Yoshimoto(Institute for Solid State Physics, University of Tokyo, Japan)

Shinji Tsuneyuki(Department of Physics, University of Tokyo, Japan)

We present a new ab initio method for calculating effective onsite Coulomb
interactions of itinerant and strongly correlated electron systems. The
method is based on constrained local density functional theory formulated in
terms of maximally localized Wannier functions. This scheme can be
implemented with any basis, and thus allows us to perform the constrained
calculation with plane-wave-based electronic-structure codes. We apply the
developed method to the evaluation of the onsite interaction of 3d
transition-metal series. The results are discussed using a heuristic formula
for screened Coulomb interactions. This work was supported by NAREGI
Nanoscience Project, Ministry of Education, Culture, Sports, Science and
Technology, Japan.

To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2006.MAR.P27.2